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[ CAS No. 189744-94-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 189744-94-3
Chemical Structure| 189744-94-3
Structure of 189744-94-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 189744-94-3 ]

CAS No. :189744-94-3 MDL No. :MFCD08703115
Formula : C17H22Cl2N4 Boiling Point : -
Linear Structure Formula :- InChI Key :UZHMRJRDYCRKIZ-UHFFFAOYSA-N
M.W : 353.29 Pubchem ID :16759174
Synonyms :
Ro 10-5824 dihydrochloride

Calculated chemistry of [ 189744-94-3 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.29
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 103.84
TPSA : 55.04 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.56
Log Po/w (WLOGP) : 3.74
Log Po/w (MLOGP) : 2.51
Log Po/w (SILICOS-IT) : 2.69
Consensus Log Po/w : 2.5

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.46
Solubility : 0.0122 mg/ml ; 0.0000346 mol/l
Class : Moderately soluble
Log S (Ali) : -4.4
Solubility : 0.014 mg/ml ; 0.0000397 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.08
Solubility : 0.00297 mg/ml ; 0.00000841 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.08

Safety of [ 189744-94-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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